2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile

C26H22N4O3S — CID 155556780

IUPAC2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile
SMILESCc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c(C#N)c(N4CCOCC4)n3)c2c1
InChIInChI=1S/C26H22N4O3S/c1-17-7-8-22-20(13-17)19(14-23(31)33-22)16-34-26-28-24(18-5-3-2-4-6-18)21(15-27)25(29-26)30-9-11-32-12-10-30/h2-8,13-14H,9-12,16H2,1H3
InChIKeyCFCMPKNGUODIPA-UHFFFAOYSA-N
MW470.55 g/mol
LogP4.56
Rot. Bonds5

About 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile

2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile (PubChem CID 155556780) has the molecular formula C26H22N4O3S and a molecular weight of 470.55 g/mol. Its IUPAC name is 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile
PubChem CID155556780
Molecular FormulaC26H22N4O3S
Molecular Weight470.55 g/mol
Exact Mass470.14
IUPAC Name2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile
SMILESCc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c(C#N)c(N4CCOCC4)n3)c2c1
InChIInChI=1S/C26H22N4O3S/c1-17-7-8-22-20(13-17)19(14-23(31)33-22)16-34-26-28-24(18-5-3-2-4-6-18)21(15-27)25(29-26)30-9-11-32-12-10-30/h2-8,13-14H,9-12,16H2,1H3
InChIKeyCFCMPKNGUODIPA-UHFFFAOYSA-N
XLogP4.56
TPSA92.25 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile?
The IUPAC name of 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile (CID 155556780) is 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile.
What is the SMILES notation for 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile?
The canonical SMILES for 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile is Cc1ccc2oc(=O)cc(CSc3nc(-c4ccccc4)c(C#N)c(N4CCOCC4)n3)c2c1.
What is the InChIKey of 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile?
The InChIKey is CFCMPKNGUODIPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O3S/c1-17-7-8-22-20(13-17)19(14-23(31)33-22)16-34-26-28-24(18-5-3-2-4-6-18)21(15-27)25(29-26)30-9-11-32-12-10-30/h2-8,13-14H,9-12,16H2,1H3.
What are the key properties of 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile?
2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile has a molecular weight of 470.55 g/mol, XLogP of 4.56, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methyl-2-oxochromen-4-yl)methylsulfanyl]-4-morpholin-4-yl-6-phenylpyrimidine-5-carbonitrile is sourced from PubChem (CID 155556780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).